Detailed information for compound 321799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.546 | Formula: C28H28N4O5
  • H donors: 4 H acceptors: 5 LogP: 3.2 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1C)Nc1ccc(cc1)CC(=O)N1CCCC1C(=O)Nc1ccc(cc1)C(=O)O
  • InChi: 1S/C28H28N4O5/c1-18-5-2-3-6-23(18)31-28(37)30-22-12-8-19(9-13-22)17-25(33)32-16-4-7-24(32)26(34)29-21-14-10-20(11-15-21)27(35)36/h2-3,5-6,8-15,24H,4,7,16-17H2,1H3,(H,29,34)(H,35,36)(H2,30,31,37)
  • InChiKey: KDBWXBVKPMEHLY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus epidermal growth factor receptor 0.042 0.3945 0.32
Schistosoma mansoni tyrosine kinase 0.0782 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0496 0.5212 0.4623
Echinococcus granulosus integrin beta 2 0.028 0.1602 0.0568
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.025 0.1096 0.0145
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0496 0.5212 0.4623
Schistosoma mansoni tyrosine kinase 0.0416 0.3871 0.3452
Schistosoma mansoni tyrosine kinase 0.0416 0.3871 0.3452
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.042 0.3945 0.32
Schistosoma mansoni tyrosine kinase 0.025 0.1096 0.0486
Loa Loa (eye worm) integrin beta-2 0.0378 0.3242 0.241
Brugia malayi fructose-1,6-bisphosphatase 0.0496 0.5212 0.4623
Toxoplasma gondii fructose-bisphospatase II 0.0496 0.5212 1
Schistosoma mansoni tyrosine kinase 0.042 0.3945 0.3531
Leishmania major 0.0496 0.5212 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0496 0.5212 0.4884
Echinococcus multilocularis epidermal growth factor receptor 0.042 0.3945 0.3299
Schistosoma mansoni tyrosine kinase 0.0416 0.3871 0.3452
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0496 0.5212 1
Echinococcus multilocularis insulin receptor 0.025 0.1096 0.0145
Schistosoma mansoni tyrosine kinase 0.042 0.3945 0.3531
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0496 0.5212 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0782 1 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0496 0.5212 0.4701
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0496 0.5212 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.3242 0.241
Echinococcus granulosus epidermal growth factor receptor 0.0782 1 1
Echinococcus multilocularis integrin beta 2 0.028 0.1602 0.0705
Echinococcus multilocularis epidermal growth factor receptor 0.0782 1 1
Schistosoma mansoni tyrosine kinase 0.025 0.1096 0.0486

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 nM Inhibition of VLA-4 receptor expressed in CHO cells ChEMBL. 15582407
IC50 (binding) = 3.8 nM Inhibition of VLA-4 receptor expressed in CHO cells ChEMBL. 15582407

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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